MMsINC Database Search


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MMsINC code: MMs02114367

Type: Ionized
Formula: C₁₅H₁₄NO₄S-

SMILES:

s1cccc1C(NC(OCc1ccccc1)=O)CC(=O)[O-]

InChI:

InChI=1/C15H15NO4S/c17-14(18)9-12(13-7-4-8-21-13)16-15(19)20-10-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,16,19)(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.90047 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.32061	SlogP: 2.2175	Reactive groups: 0

Topological Properties
Globularity: 0.0981589	Sterimol/B1: 3.18255	Sterimol/B2: 4.3258	Sterimol/B3: 4.84792
Sterimol/B4: 6.10985	Sterimol/L: 14.9005

Surface and Volume Properties
Accessible surface: 549.791	Positive charged surface: 277.438	Negative charged surface: 272.353	Volume: 278.875
Hydrophobic surface: 416.764	Hydrophilic surface: 133.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02114366
KEYORGANICS-ZINC03884494